5-Bromo-1-(4-bromobutyl)-1H-indole-2,3-dione | C12H11Br2NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T88P
FormulaC12H11Br2NO2
IUPAC InChI Key
OPQMFMSDHIAPMG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H11Br2NO2/c13-5-1-2-6-15-10-4-3-8(14)7-9(10)11(16)12(15)17/h3-4,7H,1-2,5-6H2
IUPAC Name
5-bromo-1-(4-bromobutyl)indole-2,3-dione
Common Name5-Bromo-1-(4-bromobutyl)-1H-indole-2,3-dione
Canonical SMILES (Daylight)
BrCCCCN1c2ccc(cc2C(=O)C1=O)Br
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID134606
ChemSpider ID15104074
ChEMBL ID 1760528
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time10:31:04 (hh:mm:ss)

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